2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid

C19H34N4O8S — CID 19997426

IUPAC2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid
SMILESCCC(C)C(NC(=O)C(N)CCSC)C(=O)NC(CO)C(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C19H34N4O8S/c1-4-10(2)15(23-16(27)11(20)7-8-32-3)18(29)22-13(9-24)17(28)21-12(19(30)31)5-6-14(25)26/h10-13,15,24H,4-9,20H2,1-3H3,(H,21,28)(H,22,29)(H,23,27)(H,25,26)(H,30,31)
InChIKeyWQSJRFGXFJFHLK-UHFFFAOYSA-N
MW478.57 g/mol
LogP-1.49
Rot. Bonds16

About 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid

2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid (PubChem CID 19997426) has the molecular formula C19H34N4O8S and a molecular weight of 478.57 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid
PubChem CID19997426
Molecular FormulaC19H34N4O8S
Molecular Weight478.57 g/mol
Exact Mass478.21
IUPAC Name2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid
SMILESCCC(C)C(NC(=O)C(N)CCSC)C(=O)NC(CO)C(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C19H34N4O8S/c1-4-10(2)15(23-16(27)11(20)7-8-32-3)18(29)22-13(9-24)17(28)21-12(19(30)31)5-6-14(25)26/h10-13,15,24H,4-9,20H2,1-3H3,(H,21,28)(H,22,29)(H,23,27)(H,25,26)(H,30,31)
InChIKeyWQSJRFGXFJFHLK-UHFFFAOYSA-N
XLogP-1.49
TPSA208.15 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.57
LogP ≤ 5-1.49
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Analyze 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid with MolForge

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Related Compounds

5-amino-2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid
CID 19999704
(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid
CID 175793852
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]pentanedioic acid
CID 19999903
2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-3-hydroxypropanoic acid
CID 18222864
4-amino-5-[[3-carboxy-1-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18263841
2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-hydroxypropanoyl]amino]pentanedioic acid
CID 18222970
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoic acid
CID 19997232
6-amino-2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid
CID 19997432
2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]pentanedioic acid
CID 18259458
4-amino-5-[[1-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 18266038
2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid
CID 18306112
5-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-4-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoic acid
CID 22654265

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid?
The IUPAC name of 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid (CID 19997426) is 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid.
What is the SMILES notation for 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid?
The canonical SMILES for 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid is CCC(C)C(NC(=O)C(N)CCSC)C(=O)NC(CO)C(=O)NC(CCC(=O)O)C(=O)O.
What is the InChIKey of 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid?
The InChIKey is WQSJRFGXFJFHLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N4O8S/c1-4-10(2)15(23-16(27)11(20)7-8-32-3)18(29)22-13(9-24)17(28)21-12(19(30)31)5-6-14(25)26/h10-13,15,24H,4-9,20H2,1-3H3,(H,21,28)(H,22,29)(H,23,27)(H,25,26)(H,30,31).
What are the key properties of 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid?
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid has a molecular weight of 478.57 g/mol, XLogP of -1.49, 16 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid is sourced from PubChem (CID 19997426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).